(3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

C19H27NO4S2 — CID 11761132

IUPAC(3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCOCO[C@@H](COCc1ccccc1)CC(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C19H27NO4S2/c1-14(2)17-12-26-19(25)20(17)18(21)9-16(24-13-22-3)11-23-10-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3/t16-,17-/m1/s1
InChIKeyDDSGPSQNNVDQKQ-IAGOWNOFSA-N
MW397.56 g/mol
LogP3.47
Rot. Bonds10

About (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

(3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 11761132) has the molecular formula C19H27NO4S2 and a molecular weight of 397.56 g/mol. Its IUPAC name is (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID11761132
Molecular FormulaC19H27NO4S2
Molecular Weight397.56 g/mol
Exact Mass397.14
IUPAC Name(3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCOCO[C@@H](COCc1ccccc1)CC(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C19H27NO4S2/c1-14(2)17-12-26-19(25)20(17)18(21)9-16(24-13-22-3)11-23-10-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3/t16-,17-/m1/s1
InChIKeyDDSGPSQNNVDQKQ-IAGOWNOFSA-N
XLogP3.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-methoxy-2-methyl-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 11256220
(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 12062546
(2R,3S)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 134931838
(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 135010813
(2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one
CID 135026632
(2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one
CID 135026633
3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 15660445
(2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 15660446
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 15660447
Methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
CID 21246095
1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one
CID 22838228
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (CID 11761132) is (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is COCO[C@@H](COCc1ccccc1)CC(=O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is DDSGPSQNNVDQKQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27NO4S2/c1-14(2)17-12-26-19(25)20(17)18(21)9-16(24-13-22-3)11-23-10-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
(3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 397.56 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(methoxymethoxy)-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 11761132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).